Introduction

The Create module is a single-page application aimed to manage chemical outputs from scientific research and to generate derived content from it.

Create module main page

It is composed of three main frames:

Navigation / Search / Reports frame

Item actions

Item details

Frame composition

The default operation flow inside the Create module starts by navigating / browsing user-uploaded content on the Navigation frame and selecting one of them to display its content on the Item actions and Details frames. Multiple element selection is allowed, this is normally associated to publishing and report generation procedures. Multiple element selection also disables Item actions and details frames.

Navigation frame

This frame is the entry point of all major functionalities of the Create module, and will allow us to change the current operative mode to

Navigation,

Search and

Report generation.

To switch between modes, the user only has to click on each tab:

Mode switch tabs

Navigation/Edition mode

The Navigation tab will display a navigation tree composed of nodes and leaves, from now on we will call it our workspace.

Project and calculation navigation tree

Each node represents a project. A container element of other subprojects and calculations. A place to gather related calculations and data sets, they could be used to manage a paper's supporting information calculations, to keep an ongoing work calculation collection, .... It could be similar to a folder inside an OS file structure.
We can easily recognize projects inside the workspace by looking at the Type column, they will be marked as PRO. Another way to recognize them (when they contain child elements) is by a small arrow next to their name. When clicking on it the project's content will expand/collapse .
Each leaf represents a calculation. It is an ending point and nothing can hang from it. This item represents a computational chemistry calculation, coming straight from the output of quantum chemistry packages.
Selecting them will expand more related information on the Item actions and Item details frames. We can easily discover the original software package that created this calculation by looking at its Type column:

User who created the element and Group of users that element belongs to

Access Permissions assigned to element

Creation, modification dates

Current element state

In future developments we will index calculation internal metadata to index and search by calculation type, final energy, and any user-defined field.

After setting all search parameters we must click on the Search button to perform a query on current module data. A list of results will appear with matching results.

We can click on each listed element to display its particular Item actions and details.
To perform a new query, the Reset search button will clean the form and go back to Search form.

Report mode

Due to its complexity, this mode is fully reported on the Generating reports page, please check it.

Item actions frame

This part of Create is in charge of displaying all actions related to a selected element on the Navigation/Search frame.
Projects do not have any specific action associated, selecting a project will only display a module news page.
Calculations have the following actions:

3D structure

View results

Download

RAW CML

3D structure

This action displays the calculation's molecular structure, in the case of optimization calculations it will show their final geometry.
We use JSmol (Javascript version of Jmol) to display such structures (and their cells in the case of crystals).
Common JSmol operations:

Hold left click + drag = Rotate molecule

Central button scroll = Zoom in / out

Hold Shift + double click + drag = Translate molecule

Right click = Display JSmol options menu

JSmol molecule visualization

View Results

All calculations uploaded to ioChem-BD are translated into CML (Chemical Markup Language), an XML language oriented to chemistry. Such markup language allows its easy conversion into any existing format, such as an HTML5 report.
This report contains multiple sections, grouped by its content type:

Job : Its content varies depending on the quantum chemistry package used to generate the calculation (ADF software generates different output fields than VASP, for example). On calculations with multiple jobs this section will appear more than once.

Download

This action allows downloading calculation files to our local filesystem.

RAW view

This action displays calculation files content inside a text area. On large files, it will start to download the file instead of displaying it.

Item details frame

Every selected project or calculation in our workspace will immediately refresh this form, displaying its administrative metadata.
Some fields are modifiable f. ex. name, description, owner group, assigned permissions. Others are fixed, like owner user or creation date.
On the lower section of this frame there are three buttons that:

Create project : Generates a project in current path using existing form fields

Modify : Replaces current selected element with form information

Delete : Deletes selected path element.

Item details frame with operation buttons

Upload bar

On the lower side of this frame there is an empty space, it is left blank intentionally to fit the upload bar. This bar will only appear while uploading calculations via the web interface.